2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene

C21H19FOS — CID 162411947

IUPAC2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene
SMILESCOc1ccc(SC(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C21H19FOS/c1-15(24-19-11-9-18(23-2)10-12-19)17-8-13-20(21(22)14-17)16-6-4-3-5-7-16/h3-15H,1-2H3
InChIKeyVKCSCKYGGMGMQI-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.35
Rot. Bonds5

About 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene

2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene (PubChem CID 162411947) has the molecular formula C21H19FOS and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene
PubChem CID162411947
Molecular FormulaC21H19FOS
Molecular Weight338.45 g/mol
Exact Mass338.11
IUPAC Name2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene
SMILESCOc1ccc(SC(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C21H19FOS/c1-15(24-19-11-9-18(23-2)10-12-19)17-8-13-20(21(22)14-17)16-6-4-3-5-7-16/h3-15H,1-2H3
InChIKeyVKCSCKYGGMGMQI-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene?
The IUPAC name of 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene (CID 162411947) is 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene.
What is the SMILES notation for 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene?
The canonical SMILES for 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene is COc1ccc(SC(C)c2ccc(-c3ccccc3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene?
The InChIKey is VKCSCKYGGMGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FOS/c1-15(24-19-11-9-18(23-2)10-12-19)17-8-13-20(21(22)14-17)16-6-4-3-5-7-16/h3-15H,1-2H3.
What are the key properties of 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene?
2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene has a molecular weight of 338.45 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-methoxyphenyl)sulfanylethyl]-1-phenylbenzene is sourced from PubChem (CID 162411947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).